Identification
- Generic Name
- N-Propyl Isocyanide
- DrugBank加入数量
- DB04050
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for N-Propyl Isocyanide (DB04050)
- Weight
-
Average: 69.1051
Monoisotopic: 69.057849229 - Chemical Formula
- C4H7N
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - Pharmacodynamics
-
Not Available
- Mechanism of action
-
Target Actions Organism UMyoglobin Not Available Humans - Absorption
-
Not Available
- Volume of distribution
-
Not Available
- Protein binding
-
Not Available
- Metabolism
- Not Available
- Route of elimination
-
Not Available
- Half-life
-
Not Available
- Clearance
-
Not Available
- Adverse Effects
-
Improve decision support & research outcomesWith structured adverse effects data, including:blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
-
Not Available
- Chemical TaxonomyProvided byClassyfire
-
- Description
- This compound belongs to the class of organic compounds known as organic isocyanides. These are organic compounds containing the isomer HN+#C- of hydrocyanic acid, HC#N, or its hydrocarbyl derivatives RNC (RN+#C-).
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- 有机异腈s
- Direct Parent
- 有机异腈s
- Alternative Parents
- Organopnictogen compounds/Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound/Hydrocarbon derivative/有机异腈/Organopnictogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 5E1K8OTJ0C
- CAS number
- Not Available
- InChI Key
- FFDKYFGBIQQMSR-UHFFFAOYSA-N
- InChI
-
InChI=1S/C4H7N/c1-3-4-5-2/h3-4H2,1H3
- IUPAC Name
-
1-isocyanopropane
- SMILES
-
CCC[N+]#[C-]
References
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
Pharmacoeconomics
- Manufacturers
-
Not Available
- Packagers
-
Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
-
Property Value Source Water Solubility 1.24 mg/mL ALOGPS logP 1.62 ALOGPS logP -1.1 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 16.22 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 4.36 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 30.78 m3·mol-1 Chemaxon Polarizability 8.23 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like规则 No Chemaxon - Predicted ADMET Features
-
Property Value Probability Human Intestinal Absorption + 0.8986 Blood Brain Barrier + 0.9541 Caco-2 permeable + 0.7903 P-glycoprotein substrate Non-substrate 0.7738 P-glycoprotein inhibitor I Non-inhibitor 0.9432 P-glycoprotein inhibitor II Non-inhibitor 0.8669 Renal organic cation transporter Non-inhibitor 0.7105 CYP450 2C9 substrate Non-substrate 0.8277 CYP450 2D6 substrate Non-substrate 0.6052 CYP450 3A4 substrate Non-substrate 0.6958 CYP450 1A2 substrate Non-inhibitor 0.6594 CYP450 2C9 inhibitor Non-inhibitor 0.9071 CYP450 2D6 inhibitor Non-inhibitor 0.8752 CYP450 2C19 inhibitor Non-inhibitor 0.8957 CYP450 3A4 inhibitor Non-inhibitor 0.9771 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8402 Ames test Non AMES toxic 0.9184 Carcinogenicity Carcinogens 0.6104 Biodegradation Ready biodegradable 0.8771 Rat acute toxicity 2.6336 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.733 hERG inhibition (predictor II) Non-inhibitor 0.9086
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
-
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Oxygen transporter activity
- Specific Function
- Serves as a reserve supply of oxygen and facilitates the movement of oxygen within muscles.
- Gene Name
- MB
- Uniprot ID
- P02144
- Uniprot Name
- Myoglobin
- 分子量
- 17183.725 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52